(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C25H17BrClF3N2O3 — CID 2372363

IUPAC(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H17BrClF3N2O3/c1-34-22-4-2-3-16(23(22)35-14-15-5-8-19(26)9-6-15)11-17(13-31)24(33)32-21-12-18(25(28,29)30)7-10-20(21)27/h2-12H,14H2,1H3,(H,32,33)/b17-11+
InChIKeyFVAGXQORVGKKGY-GZTJUZNOSA-N
MW565.77 g/mol
LogP7.25
Rot. Bonds7

About (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 2372363) has the molecular formula C25H17BrClF3N2O3 and a molecular weight of 565.77 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID2372363
Molecular FormulaC25H17BrClF3N2O3
Molecular Weight565.77 g/mol
Exact Mass564.01
IUPAC Name(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H17BrClF3N2O3/c1-34-22-4-2-3-16(23(22)35-14-15-5-8-19(26)9-6-15)11-17(13-31)24(33)32-21-12-18(25(28,29)30)7-10-20(21)27/h2-12H,14H2,1H3,(H,32,33)/b17-11+
InChIKeyFVAGXQORVGKKGY-GZTJUZNOSA-N
XLogP7.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 4056064
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372356
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3932348
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 4163874
(E)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126052677
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3881090
(Z)-3-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534650
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 2372363) is (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is FVAGXQORVGKKGY-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H17BrClF3N2O3/c1-34-22-4-2-3-16(23(22)35-14-15-5-8-19(26)9-6-15)11-17(13-31)24(33)32-21-12-18(25(28,29)30)7-10-20(21)27/h2-12H,14H2,1H3,(H,32,33)/b17-11+.
What are the key properties of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 565.77 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2372363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).